methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate

C19H28O5SSi — CID 134832451

IUPACmethyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](C)C=C[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O5SSi/c1-15-11-12-16(14-25(21,22)17-9-7-6-8-10-17)19(13-15,18(20)23-2)24-26(3,4)5/h6-12,15-16H,13-14H2,1-5H3/t15-,16-,19+/m0/s1
InChIKeyRKCNWCFLHQWTDE-TXPKVOOTSA-N
MW396.58 g/mol
LogP3.44
Rot. Bonds6

About methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate

methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate (PubChem CID 134832451) has the molecular formula C19H28O5SSi and a molecular weight of 396.58 g/mol. Its IUPAC name is methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
PubChem CID134832451
Molecular FormulaC19H28O5SSi
Molecular Weight396.58 g/mol
Exact Mass396.14
IUPAC Namemethyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](C)C=C[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O5SSi/c1-15-11-12-16(14-25(21,22)17-9-7-6-8-10-17)19(13-15,18(20)23-2)24-26(3,4)5/h6-12,15-16H,13-14H2,1-5H3/t15-,16-,19+/m0/s1
InChIKeyRKCNWCFLHQWTDE-TXPKVOOTSA-N
XLogP3.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

Ethyl 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoate
CID 13988925
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
methyl (1S,5S)-5-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 101686029
methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate
CID 134832311
methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134832452
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886565
azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134887011
Methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate
CID 11069919
Methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate
CID 11112826

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate (CID 134832451) is methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](C)C=C[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is RKCNWCFLHQWTDE-TXPKVOOTSA-N. The full InChI is InChI=1S/C19H28O5SSi/c1-15-11-12-16(14-25(21,22)17-9-7-6-8-10-17)19(13-15,18(20)23-2)24-26(3,4)5/h6-12,15-16H,13-14H2,1-5H3/t15-,16-,19+/m0/s1.
What are the key properties of methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 396.58 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134832451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).